Title
Dependence of the energy of water molecules in clusters upon hydrogen bonds: a Hirshfeld study Dependence of the energy of water molecules in clusters upon hydrogen bonds: a Hirshfeld study
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
New York ,
Subject
Chemistry
Source (journal)
Synthesis and reactivity in inorganic and metal-organic chemistry / Kumamoto University. Department of Physics. - New York
Volume/pages
38(2008) :1 , p. 84-90
ISSN
0069-3111
ISI
000253729700013
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.
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